Molecule card · MolClass #18601

47

47: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 18601
InChIKey: MPSXJCHOZVGVGI-CYBMUJFWSA-N
Canonical SMILES: CCC2CC=3C=C(C)N(CC(=O)NCc1ccc(N)nc1(C))C(=O)C=3(NC2(=O))
Standard InChI: InChI=1S/C20H25N5O3/c1-4-13-8-15-7-11(2)25(20(28)18(15)24-19(13)27)10-17(26)22-9-14-5-6-16(21)23-12(14)3/h5-7,13H,4,8-10H2,1-3H3,(H2,21,23)(H,22,26)(H,24,27)/t13-/m1/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CC3=C([CH]2)N[CH]CC3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

48#18578
2093#20561
2121#20588
2135#20601

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.622; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 47